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    Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride

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    Type
    Article
    Authors
    Ul Haq, Bakhtiar
    Kanoun, Mohammed
    Ahmed, Rashid
    Bououdina, M.
    Goumri-Said, Souraya
    KAUST Department
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2014-06
    Permanent link to this record
    http://hdl.handle.net/10754/563575
    
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    Abstract
    By employing the state of art first principles approaches, comprehensive investigations of a very promising hydrogen storage material, Mg 2FeH6 hydride, is presented. To expose its hydrogen storage capabilities, detailed structural, elastic, electronic, optical and dielectric aspects have been deeply analysed. The electronic band structure calculations demonstrate that Mg2FeH6 is semiconducting material. The obtained results of the optical bandgap (4.19 eV) also indicate that it is a transparent material for ultraviolet light, thus demonstrating its potential for optoelectronics application. The calculated elastic properties reveal that Mg2FeH6 is highly stiff and stable hydride. Finally, the calculated hydrogen (H2) storage capacity (5.47 wt.%) within a reasonable formation energy of -78 kJ mol-1, at room temperature, can be easily achievable, thus making Mg2FeH6 as potential material for practical H2 storage applications. Copyright © 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
    Sponsors
    Authors from Universiti Teknologi Malaysia would like to thank the financial support from the Ministry of Higher Education (MOHE) Malaysia/Universiti Teknologi Malaysia (UTM) of this research work through grant number Q.J13000.7126.00J33. Moreover great thanks to the research computing service at KAUST for the access to computational resources.
    Publisher
    Elsevier BV
    Journal
    International Journal of Hydrogen Energy
    DOI
    10.1016/j.ijhydene.2014.04.014
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.ijhydene.2014.04.014
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

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